element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 23:24:56 -656.175963 1.1677 BFGS: 1 23:24:56 -656.541633 0.7323 BFGS: 2 23:24:56 -656.716985 0.3671 BFGS: 3 23:24:57 -656.765253 0.1925 BFGS: 4 23:24:57 -656.775282 0.1134 BFGS: 5 23:24:57 -656.780197 0.1136 BFGS: 6 23:24:57 -656.787564 0.1307 BFGS: 7 23:24:58 -656.793581 0.1167 BFGS: 8 23:24:59 -656.799528 0.1371 BFGS: 9 23:24:59 -656.807884 0.1581 BFGS: 10 23:24:59 -656.820030 0.1452 BFGS: 11 23:24:59 -656.833609 0.1918 BFGS: 12 23:24:59 -656.844308 0.1381 BFGS: 13 23:24:59 -656.853741 0.1156 BFGS: 14 23:24:59 -656.862469 0.1413 BFGS: 15 23:24:59 -656.876204 0.1859 BFGS: 16 23:24:59 -656.896151 0.2621 BFGS: 17 23:25:00 -656.917021 0.2468 BFGS: 18 23:25:00 -656.941168 0.1874 BFGS: 19 23:25:00 -656.961349 0.1369 BFGS: 20 23:25:00 -656.973817 0.1439 BFGS: 21 23:25:00 -656.983675 0.1591 BFGS: 22 23:25:01 -656.992136 0.1678 BFGS: 23 23:25:01 -657.003545 0.1643 BFGS: 24 23:25:01 -657.014010 0.1791 BFGS: 25 23:25:01 -657.023934 0.2048 BFGS: 26 23:25:02 -657.037416 0.2323 BFGS: 27 23:25:02 -657.052132 0.2559 BFGS: 28 23:25:02 -657.077408 0.2800 BFGS: 29 23:25:03 -657.108212 0.3428 BFGS: 30 23:25:03 -657.138588 0.3691 BFGS: 31 23:25:03 -657.173421 0.3446 BFGS: 32 23:25:04 -657.206261 0.3006 BFGS: 33 23:25:04 -657.243577 0.2118 BFGS: 34 23:25:04 -657.265073 0.1300 BFGS: 35 23:25:04 -657.271610 0.0916 BFGS: 36 23:25:05 -657.273492 0.1038 BFGS: 37 23:25:05 -657.275829 0.1116 BFGS: 38 23:25:05 -657.281850 0.1297 BFGS: 39 23:25:05 -657.288764 0.1427 BFGS: 40 23:25:05 -657.300699 0.1698 BFGS: 41 23:25:06 -657.313077 0.2043 BFGS: 42 23:25:06 -657.322796 0.2208 BFGS: 43 23:25:06 -657.332527 0.2277 BFGS: 44 23:25:06 -657.342734 0.2296 BFGS: 45 23:25:06 -657.353464 0.2288 BFGS: 46 23:25:06 -657.366040 0.2263 BFGS: 47 23:25:07 -657.377660 0.2230 BFGS: 48 23:25:07 -657.389713 0.2191 BFGS: 49 23:25:07 -657.401963 0.2148 BFGS: 50 23:25:07 -657.415336 0.2102 BFGS: 51 23:25:08 -657.428105 0.2078 BFGS: 52 23:25:08 -657.444586 0.2158 BFGS: 53 23:25:08 -657.459929 0.2229 BFGS: 54 23:25:08 -657.474323 0.2295 BFGS: 55 23:25:09 -657.487948 0.2356 BFGS: 56 23:25:09 -657.502098 0.2413 BFGS: 57 23:25:10 -657.516944 0.2466 BFGS: 58 23:25:10 -657.533013 0.2516 BFGS: 59 23:25:11 -657.547794 0.2561 BFGS: 60 23:25:11 -657.561878 0.2605 BFGS: 61 23:25:11 -657.579953 0.2646 BFGS: 62 23:25:11 -657.599971 0.2685 BFGS: 63 23:25:11 -657.615987 0.2722 BFGS: 64 23:25:12 -657.636202 0.2759 BFGS: 65 23:25:12 -657.655060 0.2792 BFGS: 66 23:25:12 -657.669726 0.2824 BFGS: 67 23:25:12 -657.684344 0.2855 BFGS: 68 23:25:12 -657.699231 0.2886 BFGS: 69 23:25:12 -657.714166 0.2914 BFGS: 70 23:25:12 -657.730366 0.2941 BFGS: 71 23:25:13 -657.746650 0.2965 BFGS: 72 23:25:13 -657.762890 0.2989 BFGS: 73 23:25:13 -657.778107 0.3039 BFGS: 74 23:25:13 -657.794514 0.3088 BFGS: 75 23:25:13 -657.810784 0.3138 BFGS: 76 23:25:13 -657.827122 0.3185 BFGS: 77 23:25:13 -657.842703 0.3232 BFGS: 78 23:25:14 -657.858434 0.3277 BFGS: 79 23:25:14 -657.873472 0.3323 BFGS: 80 23:25:14 -657.889837 0.3363 BFGS: 81 23:25:14 -657.904623 0.3408 BFGS: 82 23:25:14 -657.920554 0.3444 BFGS: 83 23:25:14 -657.935244 0.3488 BFGS: 84 23:25:15 -657.953026 0.3522 BFGS: 85 23:25:15 -657.969163 0.3562 BFGS: 86 23:25:15 -657.984687 0.3594 BFGS: 87 23:25:15 -658.000677 0.3630 BFGS: 88 23:25:15 -658.016323 0.3661 BFGS: 89 23:25:15 -658.031722 0.3693 BFGS: 90 23:25:15 -658.048477 0.3721 BFGS: 91 23:25:16 -658.064931 0.3749 BFGS: 92 23:25:16 -658.082204 0.3773 BFGS: 93 23:25:16 -658.100171 0.3797 BFGS: 94 23:25:16 -658.115818 0.3818 BFGS: 95 23:25:16 -658.131014 0.3837 BFGS: 96 23:25:16 -658.146464 0.3854 BFGS: 97 23:25:16 -658.161847 0.3868 BFGS: 98 23:25:16 -658.177069 0.3880 BFGS: 99 23:25:17 -658.199198 0.3889 BFGS: 100 23:25:17 -658.218243 0.3896 BFGS: 101 23:25:17 -658.233182 0.3898 BFGS: 102 23:25:17 -658.246504 0.3898 BFGS: 103 23:25:17 -658.260533 0.3893 BFGS: 104 23:25:17 -658.277280 0.3887 BFGS: 105 23:25:17 -658.290994 0.3874 BFGS: 106 23:25:17 -658.306172 0.3858 BFGS: 107 23:25:18 -658.322957 0.3836 BFGS: 108 23:25:18 -658.344267 0.3810 BFGS: 109 23:25:18 -658.360279 0.3777 BFGS: 110 23:25:18 -658.373798 0.3737 BFGS: 111 23:25:18 -658.387418 0.3690 BFGS: 112 23:25:18 -658.402459 0.3636 BFGS: 113 23:25:18 -658.426477 0.3569 BFGS: 114 23:25:18 -658.438763 0.3500 BFGS: 115 23:25:19 -658.451274 0.3402 BFGS: 116 23:25:19 -658.463204 0.3313 BFGS: 117 23:25:19 -658.476949 0.3172 BFGS: 118 23:25:19 -658.491585 0.3064 BFGS: 119 23:25:19 -658.505175 0.2857 BFGS: 120 23:25:19 -658.518138 0.2705 BFGS: 121 23:25:19 -658.536186 0.2776 BFGS: 122 23:25:20 -658.552547 0.2816 BFGS: 123 23:25:20 -658.572150 0.2891 BFGS: 124 23:25:20 -658.600587 0.2774 BFGS: 125 23:25:20 -658.623681 0.2496 BFGS: 126 23:25:20 -658.637700 0.2125 BFGS: 127 23:25:20 -658.646215 0.1907 BFGS: 128 23:25:20 -658.656294 0.1744 BFGS: 129 23:25:20 -658.665300 0.1541 BFGS: 130 23:25:20 -658.669726 0.1318 BFGS: 131 23:25:20 -658.676624 0.1060 BFGS: 132 23:25:20 -658.679867 0.0811 BFGS: 133 23:25:21 -658.683455 0.0836 BFGS: 134 23:25:21 -658.686323 0.0777 BFGS: 135 23:25:21 -658.689747 0.0718 BFGS: 136 23:25:21 -658.694759 0.0588 BFGS: 137 23:25:21 -658.697617 0.0481 BFGS: 138 23:25:21 -658.703224 0.0445 BFGS: 139 23:25:21 -658.703871 0.0389 BFGS: 140 23:25:21 -658.704959 0.0342 BFGS: 141 23:25:21 -658.707181 0.0265 BFGS: 142 23:25:22 -658.708915 0.0323 BFGS: 143 23:25:22 -658.709834 0.0250 BFGS: 144 23:25:22 -658.710158 0.0160 BFGS: 145 23:25:22 -658.710305 0.0108 BFGS: 146 23:25:22 -658.710411 0.0098 BFGS: 147 23:25:22 -658.710148 0.0099 BFGS: 148 23:25:22 -658.710543 0.0098 BFGS: 149 23:25:22 -658.710560 0.0095 BFGS: 150 23:25:22 -658.710194 0.0091 BFGS: 151 23:25:22 -658.710578 0.0082 BFGS: 152 23:25:23 -658.710576 0.0077 BFGS: 153 23:25:23 -658.710588 0.0073 BFGS: 154 23:25:23 -658.710600 0.0068 BFGS: 155 23:25:23 -658.710615 0.0062 BFGS: 156 23:25:23 -658.710638 0.0080 BFGS: 157 23:25:23 -658.710702 0.0106 BFGS: 158 23:25:23 -658.710770 0.0105 BFGS: 159 23:25:23 -658.710082 0.0074 BFGS: 160 23:25:23 -658.710091 0.0035 BFGS: 161 23:25:23 -658.710102 0.0015 BFGS: 162 23:25:23 -658.710110 0.0012 BFGS: 163 23:25:24 -658.709728 0.0012 BFGS: 164 23:25:24 -658.710124 0.0013 BFGS: 165 23:25:24 -658.710120 0.0012 BFGS: 166 23:25:24 -658.710114 0.0011 BFGS: 167 23:25:24 -658.710107 0.0012 BFGS: 168 23:25:24 -658.710113 0.0017 BFGS: 169 23:25:24 -658.710120 0.0017 BFGS: 170 23:25:24 -658.710104 0.0010 BFGS: 171 23:25:24 -658.710107 0.0008 BFGS: 172 23:25:24 -658.710107 0.0008 BFGS: 173 23:25:24 -658.710109 0.0008 BFGS: 174 23:25:24 -658.710109 0.0008 BFGS: 175 23:25:24 -658.710104 0.0009 BFGS: 176 23:25:24 -658.710125 0.0017 BFGS: 177 23:25:24 -658.710147 0.0031 BFGS: 178 23:25:24 -658.709770 0.0063 BFGS: 179 23:25:24 -658.710156 0.0172 BFGS: 180 23:25:25 -658.712986 0.0314 BFGS: 181 23:25:25 -658.713750 0.0445 BFGS: 182 23:25:25 -658.713747 0.0579 BFGS: 183 23:25:25 -658.713453 0.0708 BFGS: 184 23:25:25 -658.712906 0.0829 BFGS: 185 23:25:25 -658.710358 0.0949 BFGS: 186 23:25:25 -658.711308 0.1064 BFGS: 187 23:25:26 -658.711283 0.1172 BFGS: 188 23:25:26 -658.711124 0.1276 BFGS: 189 23:25:26 -658.711981 0.1376 BFGS: 190 23:25:26 -658.712704 0.1470 BFGS: 191 23:25:26 -658.713538 0.1560 BFGS: 192 23:25:26 -658.714059 0.1647 BFGS: 193 23:25:26 -658.714483 0.1732 BFGS: 194 23:25:26 -658.715866 0.1812 BFGS: 195 23:25:26 -658.719057 0.1888 BFGS: 196 23:25:27 -658.722967 0.1959 BFGS: 197 23:25:27 -658.723536 0.2027 BFGS: 198 23:25:27 -658.724781 0.2095 BFGS: 199 23:25:27 -658.726144 0.2160 BFGS: 200 23:25:27 -658.727561 0.2223 BFGS: 201 23:25:27 -658.729240 0.2284 BFGS: 202 23:25:27 -658.731412 0.2343 BFGS: 203 23:25:27 -658.735677 0.2400 BFGS: 204 23:25:27 -658.738205 0.2453 BFGS: 205 23:25:28 -658.740672 0.2505 BFGS: 206 23:25:28 -658.742144 0.2555 BFGS: 207 23:25:28 -658.746368 0.2606 BFGS: 208 23:25:28 -658.748201 0.2648 BFGS: 209 23:25:28 -658.750278 0.2691 BFGS: 210 23:25:28 -658.752802 0.2727 BFGS: 211 23:25:28 -658.754120 0.2757 BFGS: 212 23:25:28 -658.756766 0.2781 BFGS: 213 23:25:28 -658.758767 0.2797 BFGS: 214 23:25:28 -658.760874 0.2800 BFGS: 215 23:25:29 -658.764054 0.2797 BFGS: 216 23:25:29 -658.766486 0.2789 BFGS: 217 23:25:29 -658.769171 0.2772 BFGS: 218 23:25:29 -658.772201 0.2750 BFGS: 219 23:25:29 -658.775737 0.2722 BFGS: 220 23:25:30 -658.778608 0.2692 BFGS: 221 23:25:30 -658.780318 0.2654 BFGS: 222 23:25:30 -658.783468 0.2616 BFGS: 223 23:25:30 -658.786531 0.2569 BFGS: 224 23:25:30 -658.791807 0.2523 BFGS: 225 23:25:30 -658.795972 0.2473 BFGS: 226 23:25:30 -658.798779 0.2417 BFGS: 227 23:25:30 -658.803448 0.2358 BFGS: 228 23:25:31 -658.807140 0.2290 BFGS: 229 23:25:31 -658.809174 0.2215 BFGS: 230 23:25:31 -658.811248 0.2143 BFGS: 231 23:25:31 -658.815569 0.2043 BFGS: 232 23:25:31 -658.819046 0.1950 BFGS: 233 23:25:31 -658.822765 0.1819 BFGS: 234 23:25:31 -658.825465 0.1712 BFGS: 235 23:25:31 -658.828426 0.1542 BFGS: 236 23:25:31 -658.831130 0.1426 BFGS: 237 23:25:31 -658.834377 0.1211 BFGS: 238 23:25:31 -658.837741 0.1072 BFGS: 239 23:25:31 -658.838357 0.0842 BFGS: 240 23:25:31 -658.840996 0.0672 BFGS: 241 23:25:32 -658.845401 0.0420 BFGS: 242 23:25:32 -658.847088 0.0268 BFGS: 243 23:25:32 -658.847472 0.0185 BFGS: 244 23:25:32 -658.847571 0.0176 BFGS: 245 23:25:32 -658.847628 0.0225 BFGS: 246 23:25:32 -658.847778 0.0314 BFGS: 247 23:25:32 -658.847841 0.0328 BFGS: 248 23:25:32 -658.847221 0.0374 BFGS: 249 23:25:32 -658.847320 0.0453 BFGS: 250 23:25:32 -658.847352 0.0473 BFGS: 251 23:25:33 -658.847482 0.0580 BFGS: 252 23:25:33 -658.847550 0.0609 BFGS: 253 23:25:33 -658.847820 0.0681 BFGS: 254 23:25:33 -658.848201 0.0714 BFGS: 255 23:25:33 -658.847033 0.0751 BFGS: 256 23:25:33 -658.845298 0.0715 BFGS: 257 23:25:33 -658.846957 0.0482 BFGS: 258 23:25:33 -658.846473 0.0163 BFGS: 259 23:25:34 -658.846633 0.0049 BFGS: 260 23:25:34 -658.846686 0.0016 BFGS: 261 23:25:34 -658.846682 0.0004 BFGS: 262 23:25:34 -658.846669 0.0001 BFGS: 263 23:25:34 -658.846679 0.0000 BFGS: 264 23:25:35 -658.846669 0.0000 BFGS: 265 23:25:35 -658.846670 0.0000 BFGS: 266 23:25:35 -658.846677 0.0000 BFGS: 267 23:25:35 -658.846671 0.0000 BFGS: 268 23:25:35 -658.846673 0.0000 BFGS: 269 23:25:36 -658.846681 0.0000 BFGS: 270 23:25:36 -658.846676 0.0000 BFGS: 271 23:25:36 -658.846682 0.0000 BFGS: 272 23:25:36 -658.846677 0.0000 BFGS: 273 23:25:36 -658.846681 0.0000 BFGS: 274 23:25:37 -658.846671 0.0000 BFGS: 275 23:25:37 -658.846680 0.0000 BFGS: 276 23:25:37 -658.846677 0.0000 BFGS: 277 23:25:37 -658.846680 0.0000 BFGS: 278 23:25:37 -658.846678 0.0000 BFGS: 279 23:25:37 -658.846680 0.0000 BFGS: 280 23:25:38 -658.846679 0.0000 BFGS: 281 23:25:38 -658.846677 0.0000 BFGS: 282 23:25:38 -658.846681 0.0000 BFGS: 283 23:25:38 -658.846674 0.0000 BFGS: 284 23:25:38 -658.846680 0.0000 BFGS: 285 23:25:39 -658.846678 0.0000 BFGS: 286 23:25:39 -658.846677 0.0000 BFGS: 287 23:25:39 -658.846679 0.0000 BFGS: 288 23:25:39 -658.846678 0.0000 BFGS: 289 23:25:39 -658.846677 0.0000 BFGS: 290 23:25:39 -658.846678 0.0000 BFGS: 291 23:25:39 -658.846679 0.0000 BFGS: 292 23:25:39 -658.846678 0.0000 BFGS: 293 23:25:39 -658.846679 0.0000 BFGS: 294 23:25:39 -658.846680 0.0000 BFGS: 295 23:25:39 -658.846679 0.0000 BFGS: 296 23:25:40 -658.846677 0.0000 BFGS: 297 23:25:40 -658.846678 0.0000 BFGS: 298 23:25:40 -658.846679 0.0000 BFGS: 299 23:25:40 -658.846680 0.0000 BFGS: 300 23:25:40 -658.846678 0.0000 BFGS: 301 23:25:40 -658.846572 0.0000 BFGS: 302 23:25:40 -658.846673 0.0000 BFGS: 303 23:25:41 -658.846670 0.0000 BFGS: 304 23:25:41 -658.846681 0.0000 BFGS: 305 23:25:41 -658.846672 0.0000 BFGS: 306 23:25:41 -658.846670 0.0000 BFGS: 307 23:25:41 -658.846680 0.0000 BFGS: 308 23:25:41 -658.846665 0.0000 BFGS: 309 23:25:42 -658.846678 0.0000 BFGS: 310 23:25:42 -658.846674 0.0000 BFGS: 311 23:25:42 -658.846673 0.0000 BFGS: 312 23:25:42 -658.846680 0.0000 BFGS: 313 23:25:43 -658.846675 0.0000 BFGS: 314 23:25:43 -658.846679 0.0000 BFGS: 315 23:25:43 -658.846680 0.0000 BFGS: 316 23:25:43 -658.846680 0.0000 BFGS: 317 23:25:43 -658.846682 0.0000 BFGS: 318 23:25:44 -658.846680 0.0000 BFGS: 319 23:25:44 -658.846681 0.0000 BFGS: 320 23:25:44 -658.846681 0.0000 BFGS: 321 23:25:44 -658.846680 0.0000 BFGS: 322 23:25:45 -658.846682 0.0000 BFGS: 323 23:25:45 -658.846682 0.0000 BFGS: 324 23:25:45 -658.846682 0.0000 BFGS: 325 23:25:45 -658.846682 0.0000 BFGS: 326 23:25:46 -658.846682 0.0000 BFGS: 327 23:25:46 -658.846682 0.0000 BFGS: 328 23:25:47 -658.846681 0.0000 BFGS: 329 23:25:47 -658.846682 0.0000 BFGS: 330 23:25:47 -658.846683 0.0000 BFGS: 331 23:25:47 -658.846679 0.0000 BFGS: 332 23:25:47 -658.846680 0.0000 BFGS: 333 23:25:47 -658.846681 0.0000 BFGS: 334 23:25:48 -658.846681 0.0000 BFGS: 335 23:25:48 -658.846679 0.0000 BFGS: 336 23:25:48 -658.846680 0.0000 BFGS: 337 23:25:48 -658.846680 0.0000 BFGS: 338 23:25:48 -658.846681 0.0000 BFGS: 339 23:25:49 -658.846678 0.0000 BFGS: 340 23:25:49 -658.846573 0.0000 BFGS: 341 23:25:49 -658.846673 0.0000 BFGS: 342 23:25:49 -658.846669 0.0000 BFGS: 343 23:25:49 -658.846683 0.0000 BFGS: 344 23:25:49 -658.846682 0.0000 BFGS: 345 23:25:50 -658.846672 0.0000 BFGS: 346 23:25:50 -658.846670 0.0000 BFGS: 347 23:25:50 -658.846678 0.0000 BFGS: 348 23:25:50 -658.846670 0.0000 BFGS: 349 23:25:50 -658.846675 0.0000 BFGS: 350 23:25:50 -658.846677 0.0000 BFGS: 351 23:25:50 -658.846674 0.0000 BFGS: 352 23:25:51 -658.846674 0.0000 BFGS: 353 23:25:51 -658.846675 0.0000 BFGS: 354 23:25:51 -658.846674 0.0000 BFGS: 355 23:25:51 -658.846678 0.0000 BFGS: 356 23:25:52 -658.846682 0.0000 BFGS: 357 23:25:52 -658.846680 0.0000 BFGS: 358 23:25:52 -658.846680 0.0000 BFGS: 359 23:25:52 -658.846680 0.0000 BFGS: 360 23:25:52 -658.846682 0.0000 BFGS: 361 23:25:52 -658.846679 0.0000 BFGS: 362 23:25:53 -658.846678 0.0000 BFGS: 363 23:25:53 -658.846680 0.0000 BFGS: 364 23:25:53 -658.846675 0.0000 BFGS: 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23:45:03 -658.846675 0.0000 BFGS: 9974 23:45:03 -658.846676 0.0000 BFGS: 9975 23:45:03 -658.846676 0.0000 BFGS: 9976 23:45:03 -658.846675 0.0000 BFGS: 9977 23:45:03 -658.846568 0.0000 BFGS: 9978 23:45:03 -658.846676 0.0000 BFGS: 9979 23:45:04 -658.846675 0.0000 BFGS: 9980 23:45:04 -658.846676 0.0000 BFGS: 9981 23:45:04 -658.846676 0.0000 BFGS: 9982 23:45:04 -658.846676 0.0000 BFGS: 9983 23:45:04 -658.846676 0.0000 BFGS: 9984 23:45:04 -658.846676 0.0000 BFGS: 9985 23:45:04 -658.846676 0.0000 BFGS: 9986 23:45:04 -658.846676 0.0000 BFGS: 9987 23:45:04 -658.846401 0.0001 BFGS: 9988 23:45:04 -658.846675 0.0000 BFGS: 9989 23:45:04 -658.846671 0.0000 BFGS: 9990 23:45:05 -658.846676 0.0000 BFGS: 9991 23:45:05 -658.846676 0.0000 BFGS: 9992 23:45:05 -658.846676 0.0000 BFGS: 9993 23:45:05 -658.846676 0.0000 BFGS: 9994 23:45:05 -658.846567 0.0000 BFGS: 9995 23:45:05 -658.846676 0.0000 BFGS: 9996 23:45:05 -658.846676 0.0000 BFGS: 9997 23:45:05 -658.846676 0.0000 BFGS: 9998 23:45:05 -658.846676 0.0000 BFGS: 9999 23:45:05 -658.846676 0.0000 BFGS: 10000 23:45:06 -658.846676 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.0386981592642545e-07 eV/Angstrom Maximum stress component: 1.806906365705613e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.99957493e-01 2.97046598e-01 0.00000000e+00] [5.00042507e-01 7.02953402e-01 1.63750275e-34] [4.25070688e-05 7.97046598e-01 0.00000000e+00] [9.99957493e-01 2.02953402e-01 1.19255862e-34] [2.76309550e-01 7.37807967e-03 5.00000000e-01] [7.23690450e-01 9.92621920e-01 5.00000000e-01] [2.23690450e-01 5.07378080e-01 5.00000000e-01] [7.76309550e-01 4.92621920e-01 5.00000000e-01] [6.12098603e-01 8.60667939e-01 2.39522245e-01] [3.87901397e-01 1.39332061e-01 2.39522245e-01] [8.87901397e-01 3.60667939e-01 7.60477755e-01] [1.12098603e-01 6.39332061e-01 7.60477755e-01] [3.87901397e-01 1.39332061e-01 7.60477755e-01] [6.12098603e-01 8.60667939e-01 7.60477755e-01] [1.12098603e-01 6.39332061e-01 2.39522245e-01] [8.87901397e-01 3.60667939e-01 2.39522245e-01] [9.11429209e-01 8.53652492e-01 2.99911729e-01] [8.85707905e-02 1.46347508e-01 2.99911729e-01] [5.88570791e-01 3.53652492e-01 7.00088271e-01] [4.11429209e-01 6.46347508e-01 7.00088271e-01] [8.85707905e-02 1.46347508e-01 7.00088271e-01] [9.11429209e-01 8.53652492e-01 7.00088271e-01] [4.11429209e-01 6.46347508e-01 2.99911729e-01] [5.88570791e-01 3.53652492e-01 2.99911729e-01] [6.98675931e-01 5.94096395e-01 2.11343955e-01] [3.01324069e-01 4.05903605e-01 2.11343955e-01] [8.01324069e-01 9.40963953e-02 7.88656045e-01] [1.98675931e-01 9.05903605e-01 7.88656045e-01] [3.01324069e-01 4.05903605e-01 7.88656045e-01] [6.98675931e-01 5.94096395e-01 7.88656045e-01] [1.98675931e-01 9.05903605e-01 2.11343955e-01] [8.01324069e-01 9.40963953e-02 2.11343955e-01] [7.54834529e-01 9.54290280e-01 3.12607922e-01] [2.45165471e-01 4.57097200e-02 3.12607922e-01] [7.45165471e-01 4.54290280e-01 6.87392078e-01] [2.54834529e-01 5.45709720e-01 6.87392078e-01] [2.45165471e-01 4.57097200e-02 6.87392078e-01] [7.54834529e-01 9.54290280e-01 6.87392078e-01] [2.54834529e-01 5.45709720e-01 3.12607922e-01] [7.45165471e-01 4.54290280e-01 3.12607922e-01] [5.53201605e-01 7.05706255e-01 1.87557119e-01] [4.46798395e-01 2.94293745e-01 1.87557119e-01] [9.46798395e-01 2.05706255e-01 8.12442881e-01] [5.32016047e-02 7.94293745e-01 8.12442881e-01] [4.46798395e-01 2.94293745e-01 8.12442881e-01] [5.53201605e-01 7.05706255e-01 8.12442881e-01] [5.32016047e-02 7.94293745e-01 1.87557119e-01] [9.46798395e-01 2.05706255e-01 1.87557119e-01]] cellpar = Cell([[8.429027476427493, -4.554328041774988e-36, 0.0], [-3.601352629364728e-36, 9.502298732254523, 0.0], [0.0, 0.0, 8.287661695420041]]) forces = [[-3.09589668e-08 -9.45542113e-08 0.00000000e+00] [ 3.09589668e-08 9.45542113e-08 0.00000000e+00] [ 3.09589668e-08 -9.45542113e-08 0.00000000e+00] [-3.09589668e-08 9.45542113e-08 0.00000000e+00] [ 1.34139457e-07 -3.94936524e-08 0.00000000e+00] [-1.34139457e-07 3.94936524e-08 0.00000000e+00] [-1.34139457e-07 -3.94936524e-08 0.00000000e+00] [ 1.34139457e-07 3.94936524e-08 0.00000000e+00] [ 3.44353548e-08 6.28125333e-08 1.19984377e-07] [-3.44353548e-08 -6.28125333e-08 1.19984377e-07] [-3.44353548e-08 6.28125333e-08 -1.19984377e-07] [ 3.44353548e-08 -6.28125333e-08 -1.19984377e-07] [-3.44353548e-08 -6.28125333e-08 -1.19984377e-07] [ 3.44353548e-08 6.28125333e-08 -1.19984377e-07] [ 3.44353548e-08 -6.28125333e-08 1.19984377e-07] [-3.44353548e-08 6.28125333e-08 1.19984377e-07] [-1.54712180e-07 -1.21914055e-07 2.63709261e-08] [ 1.54712180e-07 1.21914055e-07 2.63709261e-08] [ 1.54712180e-07 -1.21914055e-07 -2.63709261e-08] [-1.54712180e-07 1.21914055e-07 -2.63709261e-08] [ 1.54712180e-07 1.21914055e-07 -2.63709261e-08] [-1.54712180e-07 -1.21914055e-07 -2.63709261e-08] [-1.54712180e-07 1.21914055e-07 2.63709261e-08] [ 1.54712180e-07 -1.21914055e-07 2.63709261e-08] [ 1.55604855e-07 -2.54750286e-09 9.46475469e-08] [-1.55604855e-07 2.54750286e-09 9.46475469e-08] [-1.55604855e-07 -2.54750286e-09 -9.46475469e-08] [ 1.55604855e-07 2.54750286e-09 -9.46475469e-08] [-1.55604855e-07 2.54750286e-09 -9.46475469e-08] [ 1.55604855e-07 -2.54750286e-09 -9.46475469e-08] [ 1.55604855e-07 2.54750286e-09 9.46475469e-08] [-1.55604855e-07 -2.54750286e-09 9.46475469e-08] [ 3.03869816e-07 7.68834660e-09 -9.77501377e-08] [-3.03869816e-07 -7.68834660e-09 -9.77501377e-08] [-3.03869816e-07 7.68834660e-09 9.77501377e-08] [ 3.03869816e-07 -7.68834660e-09 9.77501377e-08] [-3.03869816e-07 -7.68834660e-09 9.77501377e-08] [ 3.03869816e-07 7.68834660e-09 9.77501377e-08] [ 3.03869816e-07 -7.68834660e-09 -9.77501377e-08] [-3.03869816e-07 7.68834660e-09 -9.77501377e-08] [-2.29118952e-07 -1.99425496e-07 -1.14121410e-07] [ 2.29118952e-07 1.99425496e-07 -1.14121410e-07] [ 2.29118952e-07 -1.99425496e-07 1.14121410e-07] [-2.29118952e-07 1.99425496e-07 1.14121410e-07] [ 2.29118952e-07 1.99425496e-07 1.14121410e-07] [-2.29118952e-07 -1.99425496e-07 1.14121410e-07] [-2.29118952e-07 1.99425496e-07 -1.14121410e-07] [ 2.29118952e-07 -1.99425496e-07 -1.14121410e-07]] stress = [ 8.74521460e-09 8.56559883e-09 1.80690637e-08 0.00000000e+00 0.00000000e+00 -8.11275771e-46] energy per atom = -13.7259724073473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0